Linked coupled cluster Monte Carlo.
Change log
Authors
Franklin, RST
Spencer, JS
Zoccante, A
Thom, AJW
Abstract
We consider a new formulation of the stochastic coupled cluster method in terms of the similarity transformed Hamiltonian. We show that improvement in the granularity with which the wavefunction is represented results in a reduction in the critical population required to correctly sample the wavefunction for a range of systems and excitation levels and hence leads to a substantial reduction in the computational cost. This development has the potential to substantially extend the range of the method, enabling it to be used to treat larger systems with excitation levels not easily accessible with conventional deterministic methods.
Description
Keywords
physics.chem-ph, physics.chem-ph
Journal Title
J Chem Phys
Conference Name
Journal ISSN
0021-9606
1089-7690
1089-7690
Volume Title
144
Publisher
AIP Publishing
Publisher DOI
Sponsorship
Royal Society (uf110161)
R.S.T.F. is grateful to CHESS for a studentship and A.J.W.T. to the Royal Society for a University Research Fellowship. J.S.S. acknowledges the research environment provided by the Thomas Young Centre under Grant No. TYC-101.